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Ho6MgIn5

Alexandria ALEX

Alex-ID: agm006113667 · Space group: Cmmm (#65)

Basic Information

Formula
Ho6MgIn5
Alex-ID
agm006113667
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
314.45
ų
Cell a
5.3059
Å
Cell b
7.4226
Å
Cell c
8.4134
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6MgIn5
Mg
1.00 · 8.3%
Ho
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.4013
eV/atom
Corrected total energy
-47.7292
eV
Raw total energy
-47.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Ho5In4 HoMgIn

Computed at

2023-08-31 23:57:00.810585

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113667).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006113667
data_agm006113667
_cell_length_a     5.30590
_cell_length_b     7.42255
_cell_length_c     8.41345
_cell_angle_alpha  90.00000
_cell_angle_beta   71.61973
_cell_angle_gamma  90.00000
_cell_volume       314.44543
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.83152 0.75145 0.33695 1.00000
  Ho2 Ho 0.83152 0.24855 0.33695 1.00000
  Ho3 Ho 0.50000 0.25450 1.00000 1.00000
  Ho4 Ho 0.50000 0.74550 0.00000 1.00000
  Ho5 Ho 0.16848 0.75145 0.66305 1.00000
  Ho6 Ho 0.16848 0.24855 0.66305 1.00000
  In1 In 0.66658 0.50000 0.66684 1.00000
  In2 In 0.34001 0.00000 0.31998 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.65999 1.00000 0.68002 1.00000
  In5 In 0.33342 0.50000 0.33316 1.00000
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